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15834-06-7 | Nonanoic acid, 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester (9CI)
CAS No: 15834-06-7 Catalog No: AG001Q4X MDL No:
Product Description
Catalog Number:
AG001Q4X
Chemical Name:
Nonanoic acid, 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester (9CI)
CAS Number:
15834-06-7
Molecular Formula:
C31H58O6
Molecular Weight:
526.7886
IUPAC Name:
[2-(heptanoyloxymethyl)-2-(nonanoyloxymethyl)butyl] nonanoate
InChI:
InChI=1S/C31H58O6/c1-5-9-12-15-17-20-23-29(33)36-26-31(8-4,25-35-28(32)22-19-14-11-7-3)27-37-30(34)24-21-18-16-13-10-6-2/h5-27H2,1-4H3
InChI Key:
WISHAYXBCWYEPX-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCC)CC
EC Number:
239-939-8
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
526.423g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
526.799g/mol
Monoisotopic Mass:
526.423g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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